January 5, 2021
Multiwavelength Raman spectroscopy of ultranarrow nanoribbons made by solution-mediated bottom-up approach
D. Rizzo, D. Prezzi, A. Ruini, V. Nagyte, A. Keerthi, A. Narita, U. Beser, F. Xu, Y. Mai, X. Feng,...
January 5, 2021
Wannier90 as a community code: new features and applications
G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C...
January 5, 2021
Gauge optimization of time series for thermal-transport simulations
A. Marcolongo, L. Ercole, and S. Baroni
January 5, 2021
Real-space multiple scattering theory for superconductors with impurities
T. G. Saunderson, Z. Győrgypál, J. F. Annett, G. Csire, B. Újfalussy, and M. Gradhand
January 5, 2021
Oxidation states, Thouless' pumps, and anomalous transport in non-stoichiometric ionic conductors
P. Pegolo, F. Grasselli, and S. Baroni
January 5, 2021
Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations
M. Winkelmann, E. Di Napoli, D. Wortmann, and S. Blügel
January 5, 2021
Modulation of the Electronic Properties of MXene (Ti3C2Tx) via Surface-Covalent Functionalization with Diazonium
The physical and chemical properties of MXenes are strongly dependent on surface terminations; thus...
January 4, 2021
Ab initio perspective of ultra-scaled CMOS from 2D-material fundamentals to dynamically doped transistors
Using accurate dissipative DFT-NEGF atomistic-simulation techniques within the Wannier-Function...
January 3, 2021
Morphology and Band Structure of Orthorhombic PbS Nanoplatelets: An Indirect Band Gap Material
PbS quantum dots and nanoplatelets (NPLs) are of enormous interest in the development of...
December 31, 2020
Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors
We calculate the time evolution of the transient reflection signal in an MoS 2 monolayer on a SiO 2...
December 29, 2020
Introduction to running reproducible workflows with AiiDA
Event: Introduction to running reproducible workflows with AiiDA When: July 6-9, 2021 Where:...
December 29, 2020
MaX school on Advanced Materials and Molecular Modelling with Quantum ESPRESSO
Event: MaX school on Advanced Materials and Molecular Modelling with Quantum ESPRESSO When: Spring-...
December 29, 2020
Virtual school on electronic excitations in solids and nanostructures using the Yambo code
Event: Virtual school on electronic excitations in solids and nanostructures using the Yambo code When: April 8 and 9 + Apri 15 and 16, 2021 Where: online Who (in-charge): CNR What: School
December 29, 2020
Advanced school on Quantum Transport using SIESTA
Event: Advanced school on Quantum Transport using SIESTA When: May 17-21, 2021 Where: online Who (in-charge): Pablo Ordejon - ICN2 What: School
December 29, 2020
All electron DFT with Fleur - a Hands-on Tutorial
Event: All electron DFT with Fleur - a Hands-on Tutorial When: April 12-16, 2021 Where: online Who (in-charge): Daniel Wortmann, Gregor Michalicek, Uliana Alekseeva (Juelich) What: School
December 29, 2020
First-principles simulations of materials with SIESTA
Event: First-principles simulations of materials with SIESTA Where: online Who (in-charge): ICN2...
December 10, 2020
All electron DFT with Fleur - a Hands-on Tutorial
Event: All electron DFT with Fleur - a Hands-on Tutorial Where: online Who (in-charge): Daniel Wortmann, Gregor Michalicek, Uliana Alekseeva (Juelich) What: School When: April 12-16, 2021
December 10, 2020
MaX school on Advanced Materials and Molecular Modelling with Quantum ESPRESSO
Event: MaX school on Advanced Materials and Molecular Modelling with Quantum ESPRESSO When: 17-28 May 2021 Where: online Who (in-charge): SISSA What: School
December 10, 2020
Virtual school on electronic excitations in solids and nanostructures using the Yambo code
Event: Virtual school on electronic excitations in solids and nanostructures using the Yambo code When: April 8 and 9 + April 15 and 16, 2021 Where: online Who (in-charge): CNR What: School
December 9, 2020
Advanced school on Quantum Transport using SIESTA
Event: Advanced school on Quantum Transport using SIESTA When: May 17-21, 2021 Where: online Who (in-charge): Pablo Ordejon - ICN2 What: School
December 9, 2020
First-principles simulations of materials with SIESTA
Event: First-principles simulations of materials with SIESTA Where: online Who (in-charge): ICN2...
December 4, 2020
Real-space multiple scattering theory for superconductors with impurities
We implement the Bogoliubov-de Gennes (BdG) equation in real-space using the screened Korringa-Kohn...